methyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate

C11H12N2O4S — CID 171864257

IUPACmethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc2sc(N)nc2c1
InChIInChI=1S/C11H12N2O4S/c1-17-10(16)9(15)8(14)5-2-3-7-6(4-5)13-11(12)18-7/h2-4,8-9,14-15H,1H3,(H2,12,13)
InChIKeyVAAMPBIQQMQEJS-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.45
Rot. Bonds3

About methyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate

methyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate (PubChem CID 171864257) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is methyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate
PubChem CID171864257
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Namemethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc2sc(N)nc2c1
InChIInChI=1S/C11H12N2O4S/c1-17-10(16)9(15)8(14)5-2-3-7-6(4-5)13-11(12)18-7/h2-4,8-9,14-15H,1H3,(H2,12,13)
InChIKeyVAAMPBIQQMQEJS-UHFFFAOYSA-N
XLogP0.45
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate
CID 171866300
ethyl 3-(2-amino-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanoate
CID 171866301
5-(1-bromoethyl)-1,3-benzothiazol-2-amine
CID 21401463
methyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate
CID 117417547
methyl 2-(2-amino-1,3-benzothiazol-5-yl)acetate
CID 59519154
methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863832
methyl 2,3-dihydroxy-3-quinolin-6-ylpropanoate
CID 171864271
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864523
methyl 3-(4-chloroquinazolin-7-yl)-2,3-dihydroxypropanoate
CID 171864805
9H-fluoren-9-ylmethyl N-[4-(2-amino-1,3-benzothiazol-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171886832

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate (CID 171864257) is methyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1ccc2sc(N)nc2c1.
What is the InChIKey of methyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate?
The InChIKey is VAAMPBIQQMQEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-17-10(16)9(15)8(14)5-2-3-7-6(4-5)13-11(12)18-7/h2-4,8-9,14-15H,1H3,(H2,12,13).
What are the key properties of methyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate?
methyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate has a molecular weight of 268.29 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171864257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).